PC-Compounds ::= { { id { id cid 9400 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { p, f, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 6, 8, 9, 10, 14, 15, 54, 19, 56, 25, 30, 32, 61, 62, 12, 15, 17, 22, 13, 16, 33, 14, 21, 34, 19, 20, 18, 25, 18, 35, 36, 19, 37, 38, 26, 39, 40, 24, 27, 28, 23, 41, 42, 43, 44, 45, 24, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 55, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 16, bottom 26, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 17, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 14, top 24, bottom 27, below 28, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -70999, 10, -4 }, { 24746, 10, -4 }, { -18227, 10, -4 }, { 14211, 10, -4 }, { -30978, 10, -4 }, { -55813, 10, -4 }, { 73446, 10, -4 }, { -72792, 10, -4 }, { -69978, 10, -4 }, { -81459, 10, -4 }, { -7056, 10, -4 }, { 1728, 10, -4 }, { 15499, 10, -4 }, { 2324, 10, -3 }, { -19929, 10, -4 }, { -7499, 10, -4 }, { 396, 10, -4 }, { -2162, 10, -3 }, { 14733, 10, -4 }, { 37909, 10, -4 }, { 23403, 10, -4 }, { -10258, 10, -4 }, { 3758, 10, -3 }, { 44709, 10, -4 }, { -31997, 10, -4 }, { -27559, 10, -4 }, { 38529, 10, -4 }, { 45512, 10, -4 }, { 56071, 10, -4 }, { -45338, 10, -4 }, { 56822, 10, -4 }, { 62975, 10, -4 }, { 3662, 10, -4 }, { 14193, 10, -4 }, { -7352, 10, -4 }, { -4401, 10, -4 }, { 1325, 10, -4 }, { -5313, 10, -4 }, { -27788, 10, -4 }, { 19411, 10, -4 }, { 18253, 10, -4 }, { 2382, 10, -3 }, { -17212, 10, -4 }, { -14755, 10, -4 }, { -1386, 10, -4 }, { 37332, 10, -4 }, { 42877, 10, -4 }, { -21222, 10, -4 }, { -37584, 10, -4 }, { -28269, 10, -4 }, { 3149, 10, -3 }, { 36498, 10, -4 }, { 48545, 10, -4 }, { -17899, 10, -4 }, { 41581, 10, -4 }, { 20098, 10, -4 }, { 60549, 10, -4 }, { -47068, 10, -4 }, { -45553, 10, -4 }, { 6178, 10, -3 }, { -81578, 10, -4 }, { -782, 10, -2 } }, y { { -2929, 10, -4 }, { 722, 10, -4 }, { 3351, 10, -4 }, { -23878, 10, -4 }, { -18517, 10, -4 }, { -8476, 10, -4 }, { 2532, 10, -4 }, { 6289, 10, -4 }, { 7871, 10, -4 }, { -13526, 10, -4 }, { -3169, 10, -4 }, { 9527, 10, -4 }, { 7655, 10, -4 }, { -3732, 10, -4 }, { 2468, 10, -4 }, { 20511, 10, -4 }, { -14178, 10, -4 }, { 16521, 10, -4 }, { -16722, 10, -4 }, { -5577, 10, -4 }, { 2087, 10, -3 }, { -797, 10, -3 }, { 19237, 10, -4 }, { 8163, 10, -4 }, { -6276, 10, -4 }, { 27242, 10, -4 }, { -10848, 10, -4 }, { -15674, 10, -4 }, { 10706, 10, -4 }, { 819, 10, -4 }, { -13202, 10, -4 }, { 189, 10, -4 }, { 12087, 10, -4 }, { 4903, 10, -4 }, { 20797, 10, -4 }, { 30392, 10, -4 }, { -11394, 10, -4 }, { -2353, 10, -3 }, { 16021, 10, -4 }, { -233, 10, -2 }, { 28451, 10, -4 }, { 24753, 10, -4 }, { -1337, 10, -4 }, { -17954, 10, -4 }, { -8625, 10, -4 }, { 17031, 10, -4 }, { 28786, 10, -4 }, { 28985, 10, -4 }, { 24831, 10, -4 }, { 36752, 10, -4 }, { -575, 10, -3 }, { -21581, 10, -4 }, { -9424, 10, -4 }, { -5637, 10, -4 }, { -25805, 10, -4 }, { -3157, 10, -3 }, { 20586, 10, -4 }, { 6042, 10, -4 }, { 7647, 10, -4 }, { -20933, 10, -4 }, { 10228, 10, -4 }, { 12055, 10, -4 } }, z { { 551, 10, -4 }, { -12884, 10, -4 }, { -1932, 10, -3 }, { 11113, 10, -4 }, { -2761, 10, -4 }, { -692, 10, -4 }, { -14967, 10, -4 }, { -12614, 10, -4 }, { 12542, 10, -4 }, { 2436, 10, -4 }, { 1501, 10, -4 }, { 1093, 10, -4 }, { 7648, 10, -4 }, { 158, 10, -4 }, { -5214, 10, -4 }, { 6368, 10, -4 }, { -6325, 10, -4 }, { 1314, 10, -4 }, { -113, 10, -3 }, { 5724, 10, -4 }, { 7369, 10, -4 }, { 1593, 10, -3 }, { 12719, 10, -4 }, { 5389, 10, -4 }, { -3419, 10, -4 }, { -7776, 10, -4 }, { 20245, 10, -4 }, { -2758, 10, -4 }, { -1288, 10, -4 }, { -2486, 10, -4 }, { -9436, 10, -4 }, { -9029, 10, -4 }, { -9454, 10, -4 }, { 18159, 10, -4 }, { 17329, 10, -4 }, { 28, 10, -2 }, { -16887, 10, -4 }, { -5974, 10, -4 }, { 10357, 10, -4 }, { -8561, 10, -4 }, { 13388, 10, -4 }, { -2894, 10, -4 }, { 21166, 10, -4 }, { 1591, 10, -3 }, { 2226, 10, -3 }, { 23453, 10, -4 }, { 11687, 10, -4 }, { -1654, 10, -3 }, { -11311, 10, -4 }, { -2374, 10, -4 }, { 26888, 10, -4 }, { 20936, 10, -4 }, { 2452, 10, -3 }, { -23006, 10, -4 }, { -3246, 10, -4 }, { 10287, 10, -4 }, { -1395, 10, -4 }, { -11914, 10, -4 }, { 5986, 10, -4 }, { -1519, 10, -3 }, { -14488, 10, -4 }, { 15874, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000024B800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 742651, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71185, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 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-2 }, { -78, 10, -2 }, { -5, 10, -2 }, { 54, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1298203, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 342, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 11, 5, 1, 8, 4, 9, 6, 10, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.7", "14 0.34", "15 0.34", "19 0.28", "2 -0.34", "20 0.28", "23 0.14", "24 -0.28", "25 0.45", "28 -0.29", "29 -0.14", "3 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0, covalent-unit 1, tautomers 6 } } }